(5R)-5-[(2S)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione

C22H27FN6O3 — CID 121448981

IUPAC(5R)-5-[(2S)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione
SMILESC[C@@H](C[C@@]1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(F)cc(-c3cn[nH]c3)c2)[C@@H](C)C1
InChIInChI=1S/C22H27FN6O3/c1-13(9-22(3)20(31)26-21(32)27-22)19(30)28-4-5-29(14(2)12-28)18-7-15(6-17(23)8-18)16-10-24-25-11-16/h6-8,10-11,13-14H,4-5,9,12H2,1-3H3,(H,24,25)(H2,26,27,31,32)/t13-,14-,22+/m0/s1
InChIKeyCCYLLSFOUYRFAH-FBJOKTGGSA-N
MW442.50 g/mol
LogP1.88
Rot. Bonds5

About (5R)-5-[(2S)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione

(5R)-5-[(2S)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione (PubChem CID 121448981) has the molecular formula C22H27FN6O3 and a molecular weight of 442.50 g/mol. Its IUPAC name is (5R)-5-[(2S)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(2S)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione
PubChem CID121448981
Molecular FormulaC22H27FN6O3
Molecular Weight442.50 g/mol
Exact Mass442.21
IUPAC Name(5R)-5-[(2S)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione
SMILESC[C@@H](C[C@@]1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(F)cc(-c3cn[nH]c3)c2)[C@@H](C)C1
InChIInChI=1S/C22H27FN6O3/c1-13(9-22(3)20(31)26-21(32)27-22)19(30)28-4-5-29(14(2)12-28)18-7-15(6-17(23)8-18)16-10-24-25-11-16/h6-8,10-11,13-14H,4-5,9,12H2,1-3H3,(H,24,25)(H2,26,27,31,32)/t13-,14-,22+/m0/s1
InChIKeyCCYLLSFOUYRFAH-FBJOKTGGSA-N
XLogP1.88
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2S)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(2S)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione (CID 121448981) is (5R)-5-[(2S)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(2S)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(2S)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione is C[C@@H](C[C@@]1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(F)cc(-c3cn[nH]c3)c2)[C@@H](C)C1.
What is the InChIKey of (5R)-5-[(2S)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is CCYLLSFOUYRFAH-FBJOKTGGSA-N. The full InChI is InChI=1S/C22H27FN6O3/c1-13(9-22(3)20(31)26-21(32)27-22)19(30)28-4-5-29(14(2)12-28)18-7-15(6-17(23)8-18)16-10-24-25-11-16/h6-8,10-11,13-14H,4-5,9,12H2,1-3H3,(H,24,25)(H2,26,27,31,32)/t13-,14-,22+/m0/s1.
What are the key properties of (5R)-5-[(2S)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
(5R)-5-[(2S)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 442.50 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2S)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 121448981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).